3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid

C16H14ClNO2S2 — CID 2819839

IUPAC3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
SMILESCC(C)CSc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H14ClNO2S2/c1-9(2)8-21-16-12(7-18)13(14(22-16)15(19)20)10-3-5-11(17)6-4-10/h3-6,9H,8H2,1-2H3,(H,19,20)
InChIKeyBJAGHCBHGOMAKS-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.39
Rot. Bonds5

About 3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid

3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid (PubChem CID 2819839) has the molecular formula C16H14ClNO2S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
PubChem CID2819839
Molecular FormulaC16H14ClNO2S2
Molecular Weight351.88 g/mol
Exact Mass351.02
IUPAC Name3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
SMILESCC(C)CSc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H14ClNO2S2/c1-9(2)8-21-16-12(7-18)13(14(22-16)15(19)20)10-3-5-11(17)6-4-10/h3-6,9H,8H2,1-2H3,(H,19,20)
InChIKeyBJAGHCBHGOMAKS-UHFFFAOYSA-N
XLogP5.39
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.88
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid (CID 2819839) is 3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid is CC(C)CSc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid?
The InChIKey is BJAGHCBHGOMAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S2/c1-9(2)8-21-16-12(7-18)13(14(22-16)15(19)20)10-3-5-11(17)6-4-10/h3-6,9H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid?
3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid has a molecular weight of 351.88 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-cyano-5-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 2819839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).